Materials Data on Zr2InN by Materials Project

Abstract

Zr2InN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent In and three equivalent N atoms. All Zr–In bond lengths are 3.12 Å. All Zr–N bond lengths are 2.29 Å. In is bonded to six equivalent Zr atoms to form distorted InZr6 cuboctahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent InZr6 cuboctahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 19°. N is bonded to six equivalent Zr atoms to form NZr6 octahedra that share corners with six equivalent InZr6 cuboctahedra, edges with six equivalent InZr6 cuboctahedra, and edges with six equivalent NZr6 octahedra.